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ENAMINE-ZINC03337695

 MMsINC code: MMs01380953
Type: Neutral
Formula: C29H27N3O8S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C(OC(=O)c2cc3c(cc2)C(=O)N(c2c
cccc2C)C3=O)C)cc1
InChI:   InChI=1/C29H27N3O8S/c1-18-5-3-4-6-25(18)32-27(34)23-12-7-20(17-24(23)28(32)35)29(36)40-19(2)26(33)30-21-8-10-22(11-9-21)41(37,38)31-13-15-39-16-14-31/h3-12,17,19H,13-16H2,1-2H3,(H,30,33)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=159.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.614 g/mol  logS: -6.82947  SlogP: 3.00052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270337  Sterimol/B1: 2.3078  Sterimol/B2: 4.83538  Sterimol/B3: 4.84522
  Sterimol/B4: 6.08329  Sterimol/L: 27.5699 
 
 Surface and Volume Properties
  Accessible surface: 882.862  Positive charged surface: 509.033  Negative charged surface: 373.829  Volume: 508.375
  Hydrophobic surface: 663.261  Hydrophilic surface: 219.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.