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ENAMINE-ZINC03192373

 MMsINC code: MMs01301706
Type: Neutral
Formula: C26H25N3O3S2
SMILES:   s1c2c(nc1NC(=O)C1N(S(=O)(=O)c3ccc(cc3)C)Cc3c(C1)cccc3)c(cc(c
2)C)C
InChI:   InChI=1/C26H25N3O3S2/c1-16-8-10-21(11-9-16)34(31,32)29-15-20-7-5-4-6-19(20)14-22(29)25(30)28-26-27-24-18(3)12-17(2)13-23(24)33-26/h4-13,22H,14-15H2,1-3H3,(H,27,28,30)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=114.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.636 g/mol  logS: -7.6418  SlogP: 5.24223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801737  Sterimol/B1: 2.36796  Sterimol/B2: 4.16244  Sterimol/B3: 5.52273
  Sterimol/B4: 9.85645  Sterimol/L: 18.9441 
 
 Surface and Volume Properties
  Accessible surface: 749.236  Positive charged surface: 438.964  Negative charged surface: 310.272  Volume: 446.75
  Hydrophobic surface: 650.465  Hydrophilic surface: 98.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.