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ENAMINE-ZINC03280249

 MMsINC code: MMs01347509
Type: Neutral
Formula: C25H31N3O4S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C1C(NC(=S)NC1=C)c1ccc(OCCCC)cc1
InChI:   InChI=1/C25H31N3O4S2/c1-6-8-13-32-18-11-9-17(10-12-18)21-20(15(4)26-25(33)27-21)22(29)28-23-19(24(30)31-7-2)14(3)16(5)34-23/h9-12,20-21H,4,6-8,13H2,1-3,5H3,(H,28,29)(H2,26,27,33)/t20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=97.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.672 g/mol  logS: -7.29479  SlogP: 5.10344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493465  Sterimol/B1: 4.72115  Sterimol/B2: 5.14724  Sterimol/B3: 5.94549
  Sterimol/B4: 7.64178  Sterimol/L: 22.3109 
 
 Surface and Volume Properties
  Accessible surface: 842.645  Positive charged surface: 507.914  Negative charged surface: 334.73  Volume: 475.25
  Hydrophobic surface: 609.322  Hydrophilic surface: 233.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.