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ENAMINE-ZINC03370189

 MMsINC code: MMs01401322
Type: Neutral
Formula: C17H23N3OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCCCC1C
InChI:   InChI=1/C17H23N3OS/c1-11-6-4-5-9-20(11)10-14-18-16(21)15-12-7-2-3-8-13(12)22-17(15)19-14/h11H,2-10H2,1H3,(H,18,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=48.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -4.22452  SlogP: 3.27464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522377  Sterimol/B1: 2.34112  Sterimol/B2: 2.9419  Sterimol/B3: 4.79246
  Sterimol/B4: 5.96993  Sterimol/L: 15.8637 
 
 Surface and Volume Properties
  Accessible surface: 550.881  Positive charged surface: 403.787  Negative charged surface: 147.093  Volume: 305.75
  Hydrophobic surface: 458.48  Hydrophilic surface: 92.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01401323
ENAMINE-ZINC03370189