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NCID-ZINC05029042

 MMsINC code: MMs02429891
Type: Neutral
Formula: C29H32N2O4S2
SMILES:   S(Cc1ccccc1)CC(NC(=O)C)C(=O)NC(C(OCc1ccccc1)=O)CSCc1ccccc1
InChI:   InChI=1/C29H32N2O4S2/c1-22(32)30-26(20-36-18-24-13-7-3-8-14-24)28(33)31-27(21-37-19-25-15-9-4-10-16-25)29(34)35-17-23-11-5-2-6-12-23/h2-16,26-27H,17-21H2,1H3,(H,30,32)(H,31,33)/t26-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=132.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.717 g/mol  logS: -7.63867  SlogP: 5.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631982  Sterimol/B1: 2.04717  Sterimol/B2: 2.4567  Sterimol/B3: 6.18453
  Sterimol/B4: 14.0801  Sterimol/L: 23.3548 
 
 Surface and Volume Properties
  Accessible surface: 941.195  Positive charged surface: 565.489  Negative charged surface: 375.706  Volume: 519
  Hydrophobic surface: 793.704  Hydrophilic surface: 147.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.