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CHEMDIV-ZINC04715146

MMsINC code: MMs00943760

Type: Neutral
Formula: C23H32N2O3S
SMILES:   S(Cc1nc(oc1C)-c1ccc(OCC)cc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C23H32N2O3S/c1-5-27-19-11-9-18(10-12-19)23-25-21(17(4)28-23)13-29-14-22(26)24-20-8-6-7-15(2)16(20)3/h9-12,15-16,20H,5-8,13-14H2,1-4H3,(H,24,26)/t15-,16+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.586 g/mol  logS: -7.05511  SlogP: 5.48922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312565  Sterimol/B1: 2.51231  Sterimol/B2: 3.6982  Sterimol/B3: 4.29331
  Sterimol/B4: 9.65333  Sterimol/L: 23.5794 
 
 Surface and Volume Properties
  Accessible surface: 774.826  Positive charged surface: 528.59  Negative charged surface: 246.236  Volume: 418
  Hydrophobic surface: 611.751  Hydrophilic surface: 163.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.