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PUBCHEM-ZINC06528254

 MMsINC code: MMs03784081
Type: Neutral
Formula: C13H17N3O2S
SMILES:   s1cccc1CC1NC(=O)C2N(CCC(N)C2)C1=O
InChI:   InChI=1/C13H17N3O2S/c14-8-3-4-16-11(6-8)12(17)15-10(13(16)18)7-9-2-1-5-19-9/h1-2,5,8,10-11H,3-4,6-7,14H2,(H,15,17)/t8-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=72.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -1.85831  SlogP: 0.10727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803934  Sterimol/B1: 2.85979  Sterimol/B2: 4.04063  Sterimol/B3: 4.18591
  Sterimol/B4: 4.47138  Sterimol/L: 13.9498 
 
 Surface and Volume Properties
  Accessible surface: 478.412  Positive charged surface: 305.866  Negative charged surface: 172.546  Volume: 252.375
  Hydrophobic surface: 349.304  Hydrophilic surface: 129.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03784082
PUBCHEM-ZINC06528254