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ENAMINE-ZINC06647163

 MMsINC code: MMs01689385
Type: Ionized
Formula: C18H20N5OS+
SMILES:   s1c2c(nc1NC(=O)c1n(cnc1)-c1ccccc1)CC[NH+](C2)CC
InChI:   InChI=1/C18H19N5OS/c1-2-22-9-8-14-16(11-22)25-18(20-14)21-17(24)15-10-19-12-23(15)13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3,(H,20,21,24)/p+1

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Potential Energy
Epot(MMFF94)=38.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -3.96523  SlogP: 1.80837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233996  Sterimol/B1: 3.10533  Sterimol/B2: 3.68377  Sterimol/B3: 4.61697
  Sterimol/B4: 5.84742  Sterimol/L: 19.0695 
 
 Surface and Volume Properties
  Accessible surface: 615.19  Positive charged surface: 407.052  Negative charged surface: 208.138  Volume: 335.875
  Hydrophobic surface: 488.895  Hydrophilic surface: 126.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01689384
ENAMINE-ZINC06647163