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IFLAB-ZINC00106760

 MMsINC code: MMs01973760
Type: Neutral
Formula: C16H22N4OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(CC1)C
InChI:   InChI=1/C16H22N4OS/c1-19-6-8-20(9-7-19)10-13-17-15(21)14-11-4-2-3-5-12(11)22-16(14)18-13/h2-10H2,1H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=77.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.445 g/mol  logS: -3.18989  SlogP: 1.64764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342663  Sterimol/B1: 2.30557  Sterimol/B2: 3.09399  Sterimol/B3: 3.33523
  Sterimol/B4: 6.78023  Sterimol/L: 16.6371 
 
 Surface and Volume Properties
  Accessible surface: 548.96  Positive charged surface: 441.038  Negative charged surface: 107.922  Volume: 302.75
  Hydrophobic surface: 471.526  Hydrophilic surface: 77.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01973761
IFLAB-ZINC00106760