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CHEMDIV-ZINC04955621

 MMsINC code: MMs00973069
Type: Neutral
Formula: C15H18N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1c2c(CC1C)cccc2)C)c1nc[nH]c1
InChI:   InChI=1/C15H18N4O3S/c1-11-7-12-5-3-4-6-13(12)19(11)15(20)9-18(2)23(21,22)14-8-16-10-17-14/h3-6,8,10-11H,7,9H2,1-2H3,(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=101.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -2.61544  SlogP: 1.00797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111369  Sterimol/B1: 2.4864  Sterimol/B2: 3.75912  Sterimol/B3: 4.07992
  Sterimol/B4: 7.69588  Sterimol/L: 13.8658 
 
 Surface and Volume Properties
  Accessible surface: 526.759  Positive charged surface: 344.035  Negative charged surface: 182.724  Volume: 296.375
  Hydrophobic surface: 381.781  Hydrophilic surface: 144.978
 
 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.