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IFLAB-ZINC04087166

 MMsINC code: MMs02014979
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(=O)N)c1NC(=O)CC
InChI:   InChI=1/C14H21N3O2S/c1-4-11(18)16-14-12(13(15)19)9-5-6-17(8(2)3)7-10(9)20-14/h8H,4-7H2,1-3H3,(H2,15,19)(H,16,18)

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Potential Energy
Epot(MMFF94)=59.5908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.87589  SlogP: 2.22837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579277  Sterimol/B1: 2.05455  Sterimol/B2: 3.32332  Sterimol/B3: 3.85753
  Sterimol/B4: 7.78507  Sterimol/L: 15.6687 
 
 Surface and Volume Properties
  Accessible surface: 532.239  Positive charged surface: 366.633  Negative charged surface: 165.606  Volume: 281
  Hydrophobic surface: 337.428  Hydrophilic surface: 194.811
 
 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


MMs02014980
IFLAB-ZINC04087166