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ENAMINE-ZINC03588549

 MMsINC code: MMs01518512
Type: Tautomer
Formula: C23H29Cl2N3O3S
SMILES:   Clc1cc(Cl)ccc1NC(=O)C(N1CCN(S(=O)(=O)c2ccc(cc2)C(C)(C)C)CC1)
C
InChI:   InChI=1/C23H29Cl2N3O3S/c1-16(22(29)26-21-10-7-18(24)15-20(21)25)27-11-13-28(14-12-27)32(30,31)19-8-5-17(6-9-19)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.475 g/mol  logS: -7.15697  SlogP: 4.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530484  Sterimol/B1: 2.75507  Sterimol/B2: 3.74945  Sterimol/B3: 4.85931
  Sterimol/B4: 9.27586  Sterimol/L: 20.9636 
 
 Surface and Volume Properties
  Accessible surface: 760.29  Positive charged surface: 407.928  Negative charged surface: 352.363  Volume: 446.25
  Hydrophobic surface: 612.429  Hydrophilic surface: 147.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01518511
ENAMINE-ZINC03588549