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IFLAB-ZINC04138985

 MMsINC code: MMs02021295
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)CCC
InChI:   InChI=1/C20H23N5O3S/c1-5-8-14-22-17-16(19(27)25(4)20(28)24(17)3)18(23-14)29-11-15(26)21-13-10-7-6-9-12(13)2/h6-7,9-10H,5,8,11H2,1-4H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=42.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -5.13888  SlogP: 3.11009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294688  Sterimol/B1: 1.969  Sterimol/B2: 2.48277  Sterimol/B3: 4.2206
  Sterimol/B4: 11.7009  Sterimol/L: 18.6083 
 
 Surface and Volume Properties
  Accessible surface: 698.635  Positive charged surface: 492.731  Negative charged surface: 205.904  Volume: 379.625
  Hydrophobic surface: 530.563  Hydrophilic surface: 168.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.