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CHEMDIV-ZINC02959015

 MMsINC code: MMs00898412
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)=76.2987 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: 0.0279013  Sterimol/B1: 2.77508  Sterimol/B2: 3.18834  Sterimol/B3: 4.36415
  Sterimol/B4: 4.90338  Sterimol/L: 22.3451 
 
 Surface and Volume Properties
  Accessible surface: 689.224  Positive charged surface: 467.361  Negative charged surface: 221.863  Volume: 378.625
  Hydrophobic surface: 466.216  Hydrophilic surface: 223.008
 
 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:


MMs00898411
CHEMDIV-ZINC02959015