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IFLAB-ZINC04942254

 MMsINC code: MMs02069389
Type: Neutral
Formula: C18H17ClN4O3S
SMILES:   Clc1ccccc1CNC(=O)CSc1c2c(ncc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C18H17ClN4O3S/c1-22-16-15(17(25)23(2)18(22)26)13(7-8-20-16)27-10-14(24)21-9-11-5-3-4-6-12(11)19/h3-8H,9-10H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.878 g/mol  logS: -4.4752  SlogP: 3.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261238  Sterimol/B1: 3.2064  Sterimol/B2: 3.44527  Sterimol/B3: 4.77042
  Sterimol/B4: 6.91114  Sterimol/L: 19.3472 
 
 Surface and Volume Properties
  Accessible surface: 643.044  Positive charged surface: 413.643  Negative charged surface: 229.401  Volume: 350.625
  Hydrophobic surface: 491.192  Hydrophilic surface: 151.852
 
 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: no related molecules available.