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NCID-ZINC01567909

 MMsINC code: MMs02228856
Type: Neutral
Formula: C13H17N3OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(C)C
InChI:   InChI=1/C13H17N3OS/c1-16(2)7-10-14-12(17)11-8-5-3-4-6-9(8)18-13(11)15-10/h3-7H2,1-2H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=49.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -3.14316  SlogP: 1.96184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363989  Sterimol/B1: 2.37017  Sterimol/B2: 3.78088  Sterimol/B3: 3.84907
  Sterimol/B4: 4.89553  Sterimol/L: 14.7694 
 
 Surface and Volume Properties
  Accessible surface: 476.702  Positive charged surface: 366.353  Negative charged surface: 110.349  Volume: 249.5
  Hydrophobic surface: 400.271  Hydrophilic surface: 76.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02228857
NCID-ZINC01567909