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CHEMDIV-ZINC04598389

 MMsINC code: MMs00938963
Type: Neutral
Formula: C18H26N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCN(CC)CC)CS(=O)(=O)C2
InChI:   InChI=1/C18H26N4O3S2/c1-3-22(4-2)10-9-19-17(23)13-5-7-14(8-6-13)20-18-21-15-11-27(24,25)12-16(15)26-18/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,19,23)(H,20,21)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=79.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.563 g/mol  logS: -3.83687  SlogP: 1.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283613  Sterimol/B1: 3.14619  Sterimol/B2: 4.06176  Sterimol/B3: 4.78132
  Sterimol/B4: 5.83574  Sterimol/L: 20.366 
 
 Surface and Volume Properties
  Accessible surface: 686.769  Positive charged surface: 438.473  Negative charged surface: 248.296  Volume: 372
  Hydrophobic surface: 456.531  Hydrophilic surface: 230.238
 
 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


MMs00938964
CHEMDIV-ZINC04598389