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ENAMINE-ZINC02616123

 MMsINC code: MMs01252499
Type: Neutral
Formula: C17H23N3OS
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN1CCCCC1)C
InChI:   InChI=1/C17H23N3OS/c1-11-5-6-12-13(9-11)22-17-15(12)16(21)18-14(19-17)10-20-7-3-2-4-8-20/h11H,2-10H2,1H3,(H,18,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.2893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -4.41253  SlogP: 3.13214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321619  Sterimol/B1: 2.73924  Sterimol/B2: 3.22396  Sterimol/B3: 3.30469
  Sterimol/B4: 6.28793  Sterimol/L: 17.0698 
 
 Surface and Volume Properties
  Accessible surface: 551.142  Positive charged surface: 414.797  Negative charged surface: 136.345  Volume: 306.875
  Hydrophobic surface: 457.082  Hydrophilic surface: 94.06
 
 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


MMs01252500
ENAMINE-ZINC02616123