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PUBCHEM-ZINC02597753

 MMsINC code: MMs02905541
Type: Neutral
Formula: C25H17Cl2N3O4S
SMILES:   Clc1c2c(sc1C(=O)NCC(=O)N\N=C\c1ccc(OC(=O)c3cc(Cl)ccc3)cc1)cc
cc2
InChI:   InChI=1/C25H17Cl2N3O4S/c26-17-5-3-4-16(12-17)25(33)34-18-10-8-15(9-11-18)13-29-30-21(31)14-28-24(32)23-22(27)19-6-1-2-7-20(19)35-23/h1-13H,14H2,(H,28,32)(H,30,31)/b29-13+

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Potential Energy
Epot(MMFF94)=129.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.4 g/mol  logS: -8.94671  SlogP: 5.3074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011383  Sterimol/B1: 3.61603  Sterimol/B2: 3.7214  Sterimol/B3: 4.60317
  Sterimol/B4: 6.60961  Sterimol/L: 27.248 
 
 Surface and Volume Properties
  Accessible surface: 827.546  Positive charged surface: 379.944  Negative charged surface: 442.327  Volume: 449.375
  Hydrophobic surface: 670.648  Hydrophilic surface: 156.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.