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IBS-ZINC02395716

 MMsINC code: MMs01850192
Type: Neutral
Formula: C20H21ClN4O2S2
SMILES:   Clc1ccc(NC(=O)CSC2=Nc3sc4c(c3C(=O)N2CC)CCN(C4)C)cc1
InChI:   InChI=1/C20H21ClN4O2S2/c1-3-25-19(27)17-14-8-9-24(2)10-15(14)29-18(17)23-20(25)28-11-16(26)22-13-6-4-12(21)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=71.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.999 g/mol  logS: -6.36448  SlogP: 4.49087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157816  Sterimol/B1: 2.10893  Sterimol/B2: 2.5094  Sterimol/B3: 3.69028
  Sterimol/B4: 8.69061  Sterimol/L: 22.6004 
 
 Surface and Volume Properties
  Accessible surface: 705.079  Positive charged surface: 435.013  Negative charged surface: 270.066  Volume: 391.75
  Hydrophobic surface: 580.039  Hydrophilic surface: 125.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01850193
IBS-ZINC02395716