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ENAMINE-ZINC02626973

 MMsINC code: MMs01259469
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCCCCC1)-c1ccccc1
InChI:   InChI=1/C19H21N3OS/c23-18-17-15(14-8-4-3-5-9-14)13-24-19(17)21-16(20-18)12-22-10-6-1-2-7-11-22/h3-5,8-9,13H,1-2,6-7,10-12H2,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=79.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.43665  SlogP: 4.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397646  Sterimol/B1: 3.27783  Sterimol/B2: 3.34602  Sterimol/B3: 3.60354
  Sterimol/B4: 5.13776  Sterimol/L: 17.4185 
 
 Surface and Volume Properties
  Accessible surface: 565.719  Positive charged surface: 361.779  Negative charged surface: 203.94  Volume: 323.75
  Hydrophobic surface: 505.463  Hydrophilic surface: 60.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01259470
ENAMINE-ZINC02626973