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ENAMINE-ZINC02650381

 MMsINC code: MMs01275006
Type: Neutral
Formula: C27H29N3O4S
SMILES:   S(=O)(=O)(NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2)c1ccc(cc1)C
(OCC)=O
InChI:   InChI=1/C27H29N3O4S/c1-4-34-27(31)20-11-15-22(16-12-20)35(32,33)29-18-24(19-9-13-21(14-10-19)30(2)3)25-17-28-26-8-6-5-7-23(25)26/h5-17,24,28-29H,4,18H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.612 g/mol  logS: -5.62094  SlogP: 4.521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951185  Sterimol/B1: 3.75123  Sterimol/B2: 4.55994  Sterimol/B3: 6.7036
  Sterimol/B4: 8.00979  Sterimol/L: 19.3143 
 
 Surface and Volume Properties
  Accessible surface: 817.463  Positive charged surface: 514.779  Negative charged surface: 299.405  Volume: 468
  Hydrophobic surface: 649.187  Hydrophilic surface: 168.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.