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PUBCHEM-ZINC04673735

 MMsINC code: MMs03152017
Type: Neutral
Formula: C28H23ClN4O4S
SMILES:   Clc1ccc(cc1)C1N(NC(=C1)c1ccc(cc1)C)C(SC1CC(=O)N(C1=O)c1ccc(c
c1)C(O)=O)=N
InChI:   InChI=1/C28H23ClN4O4S/c1-16-2-4-17(5-3-16)22-14-23(18-6-10-20(29)11-7-18)33(31-22)28(30)38-24-15-25(34)32(26(24)35)21-12-8-19(9-13-21)27(36)37/h2-14,23-24,30-31H,15H2,1H3,(H,36,37)/b30-28-/t23-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=134.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.035 g/mol  logS: -8.34514  SlogP: 5.34459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110534  Sterimol/B1: 2.44275  Sterimol/B2: 5.01395  Sterimol/B3: 5.33554
  Sterimol/B4: 13.096  Sterimol/L: 21.1945 
 
 Surface and Volume Properties
  Accessible surface: 844.26  Positive charged surface: 421.863  Negative charged surface: 422.396  Volume: 485.5
  Hydrophobic surface: 621.549  Hydrophilic surface: 222.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03152018
PUBCHEM-ZINC04673735