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IFLAB-ZINC04941790

 MMsINC code: MMs02068943
Type: Neutral
Formula: C18H21ClN4O2S
SMILES:   Clc1cc(-n2nc3c(CSC3)c2NC(=O)C(=O)NCCC(C)C)ccc1
InChI:   InChI=1/C18H21ClN4O2S/c1-11(2)6-7-20-17(24)18(25)21-16-14-9-26-10-15(14)22-23(16)13-5-3-4-12(19)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=121.287 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: 0.0421405  Sterimol/B1: 2.7461  Sterimol/B2: 4.54088  Sterimol/B3: 5.61759
  Sterimol/B4: 7.81919  Sterimol/L: 17.0953 
 
 Surface and Volume Properties
  Accessible surface: 658.488  Positive charged surface: 370.597  Negative charged surface: 287.89  Volume: 357.125
  Hydrophobic surface: 465.276  Hydrophilic surface: 193.212
 
 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.