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IBS-ZINC02328993

 MMsINC code: MMs01833863
Type: Neutral
Formula: C19H21ClN4O2S
SMILES:   Clc1ccc(N2C(=O)c3c4CCN(Cc4sc3N=C2NCC(O)C)C)cc1
InChI:   InChI=1/C19H21ClN4O2S/c1-11(25)9-21-19-22-17-16(14-7-8-23(2)10-15(14)27-17)18(26)24(19)13-5-3-12(20)4-6-13/h3-6,11,25H,7-10H2,1-2H3,(H,21,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.922 g/mol  logS: -4.78275  SlogP: 3.27407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490762  Sterimol/B1: 2.09603  Sterimol/B2: 3.35706  Sterimol/B3: 3.90818
  Sterimol/B4: 10.8092  Sterimol/L: 16.8669 
 
 Surface and Volume Properties
  Accessible surface: 654.598  Positive charged surface: 415.714  Negative charged surface: 238.885  Volume: 365.25
  Hydrophobic surface: 544.871  Hydrophilic surface: 109.727
 
 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


MMs01833864
IBS-ZINC02328993