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IBS-ZINC05156699

 MMsINC code: MMs01925297
Type: Neutral
Formula: C19H21ClN4O2S
SMILES:   Clc1cc(N2C(=O)c3c4CCN(Cc4sc3N=C2NCC(O)C)C)ccc1
InChI:   InChI=1/C19H21ClN4O2S/c1-11(25)9-21-19-22-17-16(14-6-7-23(2)10-15(14)27-17)18(26)24(19)13-5-3-4-12(20)8-13/h3-5,8,11,25H,6-7,9-10H2,1-2H3,(H,21,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=79.9161 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: 0.0488677  Sterimol/B1: 2.10116  Sterimol/B2: 3.92974  Sterimol/B3: 4.42499
  Sterimol/B4: 9.73907  Sterimol/L: 16.8824 
 
 Surface and Volume Properties
  Accessible surface: 658.798  Positive charged surface: 415.912  Negative charged surface: 242.886  Volume: 361.125
  Hydrophobic surface: 546.858  Hydrophilic surface: 111.94
 
 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


MMs01925298
IBS-ZINC05156699