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ENAMINE-ZINC06657578

 MMsINC code: MMs01694754
Type: Neutral
Formula: C18H18N6O3S
SMILES:   s1c2c(nc1NC(=O)CCCn1c3c(nc1)N(C)C(=O)N(C)C3=O)cccc2
InChI:   InChI=1/C18H18N6O3S/c1-22-15-14(16(26)23(2)18(22)27)24(10-19-15)9-5-8-13(25)21-17-20-11-6-3-4-7-12(11)28-17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,20,21,25)

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Potential Energy
Epot(MMFF94)=11.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.447 g/mol  logS: -4.0553  SlogP: 2.8199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658078  Sterimol/B1: 2.3858  Sterimol/B2: 4.62117  Sterimol/B3: 5.13075
  Sterimol/B4: 6.11883  Sterimol/L: 20.3073 
 
 Surface and Volume Properties
  Accessible surface: 656.075  Positive charged surface: 456.973  Negative charged surface: 199.102  Volume: 347.875
  Hydrophobic surface: 483.169  Hydrophilic surface: 172.906
 
 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.