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CHEMBRIDGE-ZINC04196873

 MMsINC code: MMs00765965
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2c(nc1C1CCN(CC1)C1CC(=O)NC1=O)cccc2
InChI:   InChI=1/C16H17N3O2S/c20-14-9-12(15(21)18-14)19-7-5-10(6-8-19)16-17-11-3-1-2-4-13(11)22-16/h1-4,10,12H,5-9H2,(H,18,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=40.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -2.85231  SlogP: 1.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718406  Sterimol/B1: 3.08179  Sterimol/B2: 3.3997  Sterimol/B3: 4.4004
  Sterimol/B4: 4.58898  Sterimol/L: 16.6896 
 
 Surface and Volume Properties
  Accessible surface: 527.726  Positive charged surface: 316.107  Negative charged surface: 211.62  Volume: 284.5
  Hydrophobic surface: 385.265  Hydrophilic surface: 142.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00765966
CHEMBRIDGE-ZINC04196873