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NIH-ZINC02938515

 MMsINC code: MMs02525000
Type: Neutral
Formula: C19H24N2O5S
SMILES:   S(=O)(=O)(NC(CC(=O)NC1CCCC1)c1occc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H24N2O5S/c1-25-15-8-10-16(11-9-15)27(23,24)21-17(18-7-4-12-26-18)13-19(22)20-14-5-2-3-6-14/h4,7-12,14,17,21H,2-3,5-6,13H2,1H3,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.476 g/mol  logS: -3.80312  SlogP: 2.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198159  Sterimol/B1: 2.13481  Sterimol/B2: 2.4144  Sterimol/B3: 6.5117
  Sterimol/B4: 10.1011  Sterimol/L: 14.8412 
 
 Surface and Volume Properties
  Accessible surface: 638.365  Positive charged surface: 416.737  Negative charged surface: 221.628  Volume: 361.75
  Hydrophobic surface: 530.062  Hydrophilic surface: 108.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.