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ENAMINE-ZINC03887161

 MMsINC code: MMs01528419
Type: Neutral
Formula: C15H20N4OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCNCC1
InChI:   InChI=1/C15H20N4OS/c20-14-13-10-3-1-2-4-11(10)21-15(13)18-12(17-14)9-19-7-5-16-6-8-19/h16H,1-9H2,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=69.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -3.05894  SlogP: 1.30544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364121  Sterimol/B1: 2.8008  Sterimol/B2: 3.65115  Sterimol/B3: 4.43645
  Sterimol/B4: 4.63255  Sterimol/L: 15.8706 
 
 Surface and Volume Properties
  Accessible surface: 519.197  Positive charged surface: 408.42  Negative charged surface: 110.777  Volume: 283.375
  Hydrophobic surface: 412.849  Hydrophilic surface: 106.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01528420
ENAMINE-ZINC03887161