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CHEMDIV-ZINC06751816

 MMsINC code: MMs01014905
Type: Neutral
Formula: C18H25N5O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CC(N(CC1)c1ccc(cc1)C)C)C)c1nc[nH]c1
InChI:   InChI=1/C18H25N5O3S/c1-14-4-6-16(7-5-14)23-9-8-22(11-15(23)2)18(24)12-21(3)27(25,26)17-10-19-13-20-17/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,19,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=156.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.496 g/mol  logS: -2.95222  SlogP: 1.07592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067858  Sterimol/B1: 2.70321  Sterimol/B2: 4.47204  Sterimol/B3: 4.65702
  Sterimol/B4: 5.57918  Sterimol/L: 17.962 
 
 Surface and Volume Properties
  Accessible surface: 638.539  Positive charged surface: 453.949  Negative charged surface: 184.59  Volume: 362.75
  Hydrophobic surface: 480.424  Hydrophilic surface: 158.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.