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ENAMINE-ZINC06087472

 MMsINC code: MMs01655761
Type: Neutral
Formula: C18H18N4O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(=O)NCC)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C18H18N4O3S/c1-3-19-18(25)21-14(23)8-22-10-20-16-15(17(22)24)13(9-26-16)12-6-4-11(2)5-7-12/h4-7,9-10H,3,8H2,1-2H3,(H2,19,21,23,25)

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Potential Energy
Epot(MMFF94)=38.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -5.57536  SlogP: 2.68482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675613  Sterimol/B1: 3.4653  Sterimol/B2: 3.96222  Sterimol/B3: 4.00871
  Sterimol/B4: 8.178  Sterimol/L: 16.9014 
 
 Surface and Volume Properties
  Accessible surface: 623.513  Positive charged surface: 379.69  Negative charged surface: 243.823  Volume: 337.125
  Hydrophobic surface: 448.765  Hydrophilic surface: 174.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.