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ENAMINE-ZINC05256895

 MMsINC code: MMs01602397
Type: Neutral
Formula: C21H29N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)C(C(=O)NC1CCCCC1)C)cccc2
InChI:   InChI=1/C21H29N3OS/c1-15(20(25)22-17-7-3-2-4-8-17)24-13-11-16(12-14-24)21-23-18-9-5-6-10-19(18)26-21/h5-6,9-10,15-17H,2-4,7-8,11-14H2,1H3,(H,22,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=67.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.549 g/mol  logS: -4.23259  SlogP: 4.3131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376472  Sterimol/B1: 2.21158  Sterimol/B2: 3.09995  Sterimol/B3: 4.15137
  Sterimol/B4: 7.63263  Sterimol/L: 20.5958 
 
 Surface and Volume Properties
  Accessible surface: 658.324  Positive charged surface: 460.791  Negative charged surface: 197.533  Volume: 370.5
  Hydrophobic surface: 586.274  Hydrophilic surface: 72.05
 
 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


MMs01602398
ENAMINE-ZINC05256895