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CHEMDIV-ZINC02959013

 MMsINC code: MMs00898410
Type: Ionized
Formula: C18H25N4O4S2+
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCC[NH+]1CCOCC1)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)/p+1/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=83.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.554 g/mol  logS: -3.44954  SlogP: -0.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210767  Sterimol/B1: 2.5293  Sterimol/B2: 3.62604  Sterimol/B3: 4.31027
  Sterimol/B4: 4.91873  Sterimol/L: 22.5797 
 
 Surface and Volume Properties
  Accessible surface: 691.057  Positive charged surface: 464.707  Negative charged surface: 226.35  Volume: 375.125
  Hydrophobic surface: 459.933  Hydrophilic surface: 231.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00898409
CHEMDIV-ZINC02959013