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COMGENEX-ZINC04376014

 MMsINC code: MMs01134020
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C21H23N3O2S/c1-14(15-5-3-2-4-6-15)24-18(13-17-9-12-27-21(17)24)20(26)23-10-7-16(8-11-23)19(22)25/h2-6,9,12-14,16H,7-8,10-11H2,1H3,(H2,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -4.86263  SlogP: 3.7451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915948  Sterimol/B1: 2.0468  Sterimol/B2: 4.92128  Sterimol/B3: 5.93097
  Sterimol/B4: 6.76045  Sterimol/L: 16.8219 
 
 Surface and Volume Properties
  Accessible surface: 613.647  Positive charged surface: 371.269  Negative charged surface: 236.325  Volume: 359.375
  Hydrophobic surface: 476.503  Hydrophilic surface: 137.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.