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PUBCHEM-ZINC03067492

 MMsINC code: MMs02988810
Type: Neutral
Formula: C11H17N3O2S
SMILES:   S1CCC(CC1(C)C)C=1C(=O)NC(=O)NC=1N
InChI:   InChI=1/C11H17N3O2S/c1-11(2)5-6(3-4-17-11)7-8(12)13-10(16)14-9(7)15/h6H,3-5H2,1-2H3,(H4,12,13,14,15,16)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.77762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.342 g/mol  logS: -2.42392  SlogP: 0.9179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263524  Sterimol/B1: 2.41791  Sterimol/B2: 3.43702  Sterimol/B3: 5.02427
  Sterimol/B4: 6.35786  Sterimol/L: 12.7023 
 
 Surface and Volume Properties
  Accessible surface: 431.161  Positive charged surface: 286.172  Negative charged surface: 144.988  Volume: 231
  Hydrophobic surface: 170.444  Hydrophilic surface: 260.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.