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CHEMDIV-ZINC02959015

 MMsINC code: MMs00898411
Type: Neutral
Formula: C18H24N4O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCN1CCOCC1)CS(=O)(=O)C2
InChI:   InChI=1/C18H24N4O4S2/c23-17(19-5-6-22-7-9-26-10-8-22)13-1-3-14(4-2-13)20-18-21-15-11-28(24,25)12-16(15)27-18/h1-4,15-16H,5-12H2,(H,19,23)(H,20,21)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=100.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.546 g/mol  logS: -3.47393  SlogP: 0.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366805  Sterimol/B1: 2.39053  Sterimol/B2: 2.61444  Sterimol/B3: 5.29958
  Sterimol/B4: 5.56915  Sterimol/L: 22.1258 
 
 Surface and Volume Properties
  Accessible surface: 683.816  Positive charged surface: 460.482  Negative charged surface: 223.334  Volume: 370.875
  Hydrophobic surface: 481.904  Hydrophilic surface: 201.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00898412
CHEMDIV-ZINC02959015