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ENAMINE-ZINC06111029

 MMsINC code: MMs01656532
Type: Neutral
Formula: C18H18N4O3S
SMILES:   s1c2N=CN(CC(=O)NC(=O)NCc3ccccc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H18N4O3S/c1-11-12(2)26-16-15(11)17(24)22(10-20-16)9-14(23)21-18(25)19-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H2,19,21,23,25)

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Potential Energy
Epot(MMFF94)=35.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -4.58961  SlogP: 2.77294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300104  Sterimol/B1: 2.11596  Sterimol/B2: 3.05001  Sterimol/B3: 4.00703
  Sterimol/B4: 6.85543  Sterimol/L: 20.7997 
 
 Surface and Volume Properties
  Accessible surface: 634.903  Positive charged surface: 373.783  Negative charged surface: 261.121  Volume: 334.625
  Hydrophobic surface: 469.574  Hydrophilic surface: 165.329
 
 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.