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ENAMINE-ZINC02656088

 MMsINC code: MMs01279003
Type: Neutral
Formula: C25H25N3O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)c
cc1
InChI:   InChI=1/C25H25N3O4S2/c1-2-15-28(18-10-4-3-5-11-18)34(31,32)19-12-8-9-17(16-19)24(30)27-25-22(23(26)29)20-13-6-7-14-21(20)33-25/h2-5,8-12,16H,1,6-7,13-15H2,(H2,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.624 g/mol  logS: -6.89446  SlogP: 4.35934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459122  Sterimol/B1: 2.13746  Sterimol/B2: 2.58331  Sterimol/B3: 5.42357
  Sterimol/B4: 7.71063  Sterimol/L: 20.8563 
 
 Surface and Volume Properties
  Accessible surface: 740.517  Positive charged surface: 430.669  Negative charged surface: 309.849  Volume: 445.625
  Hydrophobic surface: 532.842  Hydrophilic surface: 207.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.