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IFLAB-ZINC04941747

 MMsINC code: MMs02068903
Type: Neutral
Formula: C18H21ClN4O2S
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(=O)NCCC(C)C)cc1
InChI:   InChI=1/C18H21ClN4O2S/c1-11(2)7-8-20-17(24)18(25)21-16-14-9-26-10-15(14)22-23(16)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=123.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.911 g/mol  logS: -5.75918  SlogP: 3.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406191  Sterimol/B1: 2.05353  Sterimol/B2: 4.561  Sterimol/B3: 6.50982
  Sterimol/B4: 7.86534  Sterimol/L: 17.1109 
 
 Surface and Volume Properties
  Accessible surface: 662.19  Positive charged surface: 371.676  Negative charged surface: 290.513  Volume: 352.875
  Hydrophobic surface: 467.717  Hydrophilic surface: 194.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.