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ENAMINE-ZINC03311521

 MMsINC code: MMs01364190
Type: Neutral
Formula: C16H21N3OS
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN1CCCC1)C
InChI:   InChI=1/C16H21N3OS/c1-10-4-5-11-12(8-10)21-16-14(11)15(20)17-13(18-16)9-19-6-2-3-7-19/h10H,2-9H2,1H3,(H,17,18,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=44.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -4.21076  SlogP: 2.74204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323135  Sterimol/B1: 3.04763  Sterimol/B2: 3.07869  Sterimol/B3: 3.35985
  Sterimol/B4: 6.01001  Sterimol/L: 17.0301 
 
 Surface and Volume Properties
  Accessible surface: 535.127  Positive charged surface: 397.603  Negative charged surface: 137.523  Volume: 290.25
  Hydrophobic surface: 438.296  Hydrophilic surface: 96.831
 
 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


MMs01364191
ENAMINE-ZINC03311521