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IFLAB-ZINC01263791

 MMsINC code: MMs01983966
Type: Neutral
Formula: C24H27ClN8O2S
SMILES:   Clc1cc(N2CCN(CC2)c2nc3N(C)C(=O)NC(=O)c3n2CCSc2nc(cc(n2)C)C)c
cc1
InChI:   InChI=1/C24H27ClN8O2S/c1-15-13-16(2)27-22(26-15)36-12-11-33-19-20(30(3)24(35)29-21(19)34)28-23(33)32-9-7-31(8-10-32)18-6-4-5-17(25)14-18/h4-6,13-14H,7-12H2,1-3H3,(H,29,34,35)

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Potential Energy
Epot(MMFF94)=124.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.053 g/mol  logS: -6.87547  SlogP: 3.62824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121011  Sterimol/B1: 2.13917  Sterimol/B2: 6.16131  Sterimol/B3: 6.9475
  Sterimol/B4: 10.3071  Sterimol/L: 17.8949 
 
 Surface and Volume Properties
  Accessible surface: 824.019  Positive charged surface: 518.274  Negative charged surface: 305.744  Volume: 473.375
  Hydrophobic surface: 615.984  Hydrophilic surface: 208.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.