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CHEMDIV-ZINC02954152

 MMsINC code: MMs00897762
Type: Neutral
Formula: C21H31N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)N1CCC2(OCCO2)CC1
InChI:   InChI=1/C21H31N3O5S/c1-17(18-5-3-2-4-6-18)22-20(25)19-7-11-23(12-8-19)30(26,27)24-13-9-21(10-14-24)28-15-16-29-21/h2-6,17,19H,7-16H2,1H3,(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=14.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.561 g/mol  logS: -2.86645  SlogP: 1.755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810465  Sterimol/B1: 2.90849  Sterimol/B2: 4.02025  Sterimol/B3: 4.31115
  Sterimol/B4: 7.65505  Sterimol/L: 19.3828 
 
 Surface and Volume Properties
  Accessible surface: 699.441  Positive charged surface: 488.232  Negative charged surface: 211.21  Volume: 407.625
  Hydrophobic surface: 583.44  Hydrophilic surface: 116.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.