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CHEMDIV-ZINC01080552

 MMsINC code: MMs00862364
Type: Neutral
Formula: C25H23Cl2N5O5S
SMILES:   Clc1cc(Cl)ccc1CN1C(=O)c2n(C)c(SCC(=O)Nc3ccc(cc3)C(OCC)=O)nc2
N(C)C1=O
InChI:   InChI=1/C25H23Cl2N5O5S/c1-4-37-23(35)14-6-9-17(10-7-14)28-19(33)13-38-24-29-21-20(30(24)2)22(34)32(25(36)31(21)3)12-15-5-8-16(26)11-18(15)27/h5-11H,4,12-13H2,1-3H3,(H,28,33)

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Potential Energy
Epot(MMFF94)=65.8205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.461 g/mol  logS: -8.25332  SlogP: 5.4722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299033  Sterimol/B1: 4.22036  Sterimol/B2: 4.7884  Sterimol/B3: 5.45739
  Sterimol/B4: 5.86565  Sterimol/L: 26.5033 
 
 Surface and Volume Properties
  Accessible surface: 853.933  Positive charged surface: 515.218  Negative charged surface: 338.715  Volume: 488.75
  Hydrophobic surface: 650.28  Hydrophilic surface: 203.653
 
 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: 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.