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IBS-ZINC05343864

 MMsINC code: MMs01940851
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1c2c(CCCC2)c(C(=O)NC)c1NC(=O)c1[nH]nc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C21H22N4O3S/c1-11-7-8-16(26)13(9-11)14-10-15(25-24-14)19(27)23-21-18(20(28)22-2)12-5-3-4-6-17(12)29-21/h7-10,26H,3-6H2,1-2H3,(H,22,28)(H,23,27)(H,24,25)

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Potential Energy
Epot(MMFF94)=81.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -5.65093  SlogP: 3.64286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137878  Sterimol/B1: 3.04429  Sterimol/B2: 3.22277  Sterimol/B3: 4.68647
  Sterimol/B4: 6.27867  Sterimol/L: 20.3171 
 
 Surface and Volume Properties
  Accessible surface: 682.726  Positive charged surface: 450.89  Negative charged surface: 231.837  Volume: 376
  Hydrophobic surface: 513.845  Hydrophilic surface: 168.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.