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PUBCHEM-ZINC06354142

 MMsINC code: MMs03682380
Type: Neutral
Formula: C30H28ClN3O4S
SMILES:   Clc1cc(-c2oc(cc2)\C=C\2/SC=3N(C(C(C(OCC)=O)=C(N=3)C)c3ccc(N(
C)C)cc3)C/2=O)c(cc1)C
InChI:   InChI=1/C30H28ClN3O4S/c1-6-37-29(36)26-18(3)32-30-34(27(26)19-8-11-21(12-9-19)33(4)5)28(35)25(39-30)16-22-13-14-24(38-22)23-15-20(31)10-7-17(23)2/h7-16,27H,6H2,1-5H3/b25-16+/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=126.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.09 g/mol  logS: -9.60225  SlogP: 6.93422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239733  Sterimol/B1: 3.0255  Sterimol/B2: 4.10691  Sterimol/B3: 8.11231
  Sterimol/B4: 9.68987  Sterimol/L: 15.6391 
 
 Surface and Volume Properties
  Accessible surface: 762.199  Positive charged surface: 456.889  Negative charged surface: 305.31  Volume: 517.5
  Hydrophobic surface: 644.34  Hydrophilic surface: 117.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.