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CHEMDIV-ZINC02959043

MMsINC code: MMs00898417

Type: Neutral
Formula: C23H26N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCN(CC1)Cc1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C23H26N4O3S2/c28-22(27-12-10-26(11-13-27)14-17-4-2-1-3-5-17)18-6-8-19(9-7-18)24-23-25-20-15-32(29,30)16-21(20)31-23/h1-9,20-21H,10-16H2,(H,24,25)/t20-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=147.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.618 g/mol  logS: -4.9932  SlogP: 2.5913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228304  Sterimol/B1: 2.84181  Sterimol/B2: 3.8206  Sterimol/B3: 4.15978
  Sterimol/B4: 4.3204  Sterimol/L: 24.0032 
 
 Surface and Volume Properties
  Accessible surface: 736.409  Positive charged surface: 447.764  Negative charged surface: 288.644  Volume: 423.75
  Hydrophobic surface: 548.912  Hydrophilic surface: 187.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs00898418
CHEMDIV-ZINC02959043