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ENAMINE-ZINC06657601

 MMsINC code: MMs01694777
Type: Neutral
Formula: C20H23N3OS
SMILES:   S(CCC(NC(=O)c1ccc(cc1)CC)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H23N3OS/c1-3-14-8-10-15(11-9-14)20(24)23-18(12-13-25-2)19-21-16-6-4-5-7-17(16)22-19/h4-11,18H,3,12-13H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -5.73322  SlogP: 4.44497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386452  Sterimol/B1: 2.88353  Sterimol/B2: 2.91326  Sterimol/B3: 3.67541
  Sterimol/B4: 11.1069  Sterimol/L: 17.6268 
 
 Surface and Volume Properties
  Accessible surface: 652.678  Positive charged surface: 384.734  Negative charged surface: 267.944  Volume: 351.25
  Hydrophobic surface: 535.592  Hydrophilic surface: 117.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.