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ANALYTICONDISCOVERY-ZINC08296789

 MMsINC code: MMs00039560
Type: Neutral
Formula: C15H16ClN3O3S
SMILES:   Clc1cc2NC(=O)C3N(CCC3NC(=O)CSC)C(=O)c2cc1
InChI:   InChI=1/C15H16ClN3O3S/c1-23-7-12(20)17-10-4-5-19-13(10)14(21)18-11-6-8(16)2-3-9(11)15(19)22/h2-3,6,10,13H,4-5,7H2,1H3,(H,17,20)(H,18,21)/t10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.83 g/mol  logS: -4.0253  SlogP: 1.3544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115946  Sterimol/B1: 3.52139  Sterimol/B2: 3.90125  Sterimol/B3: 4.56122
  Sterimol/B4: 6.24415  Sterimol/L: 17.6191 
 
 Surface and Volume Properties
  Accessible surface: 563.318  Positive charged surface: 303.928  Negative charged surface: 259.39  Volume: 300.125
  Hydrophobic surface: 396.909  Hydrophilic surface: 166.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.