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CHEMDIV-ZINC04598403

 MMsINC code: MMs00938979
Type: Neutral
Formula: C19H26N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCCN1CCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C19H26N4O3S2/c24-18(20-8-3-11-23-9-1-2-10-23)14-4-6-15(7-5-14)21-19-22-16-12-28(25,26)13-17(16)27-19/h4-7,16-17H,1-3,8-13H2,(H,20,24)(H,21,22)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=69.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.574 g/mol  logS: -3.9366  SlogP: 1.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313459  Sterimol/B1: 2.41556  Sterimol/B2: 3.74509  Sterimol/B3: 3.82628
  Sterimol/B4: 8.51542  Sterimol/L: 21.4183 
 
 Surface and Volume Properties
  Accessible surface: 703.971  Positive charged surface: 467.876  Negative charged surface: 236.095  Volume: 384
  Hydrophobic surface: 514.882  Hydrophilic surface: 189.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs00938980
CHEMDIV-ZINC04598403