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PUBCHEM-ZINC06778323

 MMsINC code: MMs03858531
Type: Neutral
Formula: C14H24N4O2S
SMILES:   s1ccnc1NC(=O)CN(CCCC)C(=O)NC(C)(C)C
InChI:   InChI=1/C14H24N4O2S/c1-5-6-8-18(13(20)17-14(2,3)4)10-11(19)16-12-15-7-9-21-12/h7,9H,5-6,8,10H2,1-4H3,(H,17,20)(H,15,16,19)

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Potential Energy
Epot(MMFF94)=32.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.438 g/mol  logS: -2.99197  SlogP: 2.6918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105349  Sterimol/B1: 2.22371  Sterimol/B2: 3.49363  Sterimol/B3: 3.6698
  Sterimol/B4: 10.1308  Sterimol/L: 15.2392 
 
 Surface and Volume Properties
  Accessible surface: 589.648  Positive charged surface: 405.962  Negative charged surface: 183.686  Volume: 306.25
  Hydrophobic surface: 426.954  Hydrophilic surface: 162.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.