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ENAMINE-ZINC03299812

 MMsINC code: MMs01357910
Type: Neutral
Formula: C21H27ClN4O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)CN2C(=O)C3(NC2=O)CCCCC3C)cc1
InChI:   InChI=1/C21H27ClN4O5S/c1-15-4-2-3-9-21(15)19(28)26(20(29)23-21)14-18(27)24-10-12-25(13-11-24)32(30,31)17-7-5-16(22)6-8-17/h5-8,15H,2-4,9-14H2,1H3,(H,23,29)/t15-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=61.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.989 g/mol  logS: -4.36501  SlogP: 1.6736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662852  Sterimol/B1: 2.17314  Sterimol/B2: 3.89039  Sterimol/B3: 5.78218
  Sterimol/B4: 6.44338  Sterimol/L: 20.7235 
 
 Surface and Volume Properties
  Accessible surface: 706.282  Positive charged surface: 409.288  Negative charged surface: 296.994  Volume: 417.25
  Hydrophobic surface: 537.175  Hydrophilic surface: 169.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.