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ENAMINE-ZINC02657854

 MMsINC code: MMs01280175
Type: Neutral
Formula: C17H20N4OS
SMILES:   s1c2CCCCc2c2c1N=C(N(CC#N)C2=O)CN1CCCC1
InChI:   InChI=1/C17H20N4OS/c18-7-10-21-14(11-20-8-3-4-9-20)19-16-15(17(21)22)12-5-1-2-6-13(12)23-16/h1-6,8-11H2

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Potential Energy
Epot(MMFF94)=50.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -3.96692  SlogP: 2.73202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447174  Sterimol/B1: 3.38755  Sterimol/B2: 3.45155  Sterimol/B3: 4.76601
  Sterimol/B4: 6.16653  Sterimol/L: 15.8322 
 
 Surface and Volume Properties
  Accessible surface: 555.734  Positive charged surface: 389.285  Negative charged surface: 166.45  Volume: 310.625
  Hydrophobic surface: 436.665  Hydrophilic surface: 119.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01280176
ENAMINE-ZINC02657854