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IFLAB-ZINC00125832

 MMsINC code: MMs01974479
Type: Neutral
Formula: C15H21N3S
SMILES:   s1c2CCCCc2c2c1nc(nc2NCC(C)C)C
InChI:   InChI=1/C15H21N3S/c1-9(2)8-16-14-13-11-6-4-5-7-12(11)19-15(13)18-10(3)17-14/h9H,4-8H2,1-3H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=37.2815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.42 g/mol  logS: -4.47224  SlogP: 3.94636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589299  Sterimol/B1: 2.26696  Sterimol/B2: 3.11869  Sterimol/B3: 3.17477
  Sterimol/B4: 9.67449  Sterimol/L: 13.0992 
 
 Surface and Volume Properties
  Accessible surface: 517.562  Positive charged surface: 356.361  Negative charged surface: 156.263  Volume: 277.25
  Hydrophobic surface: 428.638  Hydrophilic surface: 88.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.