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ENAMINE-ZINC03230668

 MMsINC code: MMs01318862
Type: Neutral
Formula: C30H28N2O4S2
SMILES:   s1c2CCCc2cc1C(=O)Nc1ccccc1OCCOc1ccccc1NC(=O)c1sc2CCCc2c1
InChI:   InChI=1/C30H28N2O4S2/c33-29(27-17-19-7-5-13-25(19)37-27)31-21-9-1-3-11-23(21)35-15-16-36-24-12-4-2-10-22(24)32-30(34)28-18-20-8-6-14-26(20)38-28/h1-4,9-12,17-18H,5-8,13-16H2,(H,31,33)(H,32,34)

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Potential Energy
Epot(MMFF94)=168.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.696 g/mol  logS: -7.98048  SlogP: 6.74928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.510822  Sterimol/B1: 2.19618  Sterimol/B2: 2.82054  Sterimol/B3: 9.39299
  Sterimol/B4: 11.819  Sterimol/L: 14.6066 
 
 Surface and Volume Properties
  Accessible surface: 896.391  Positive charged surface: 570.716  Negative charged surface: 325.675  Volume: 503.25
  Hydrophobic surface: 823.384  Hydrophilic surface: 73.007
 
 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.