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CHEMDIV-ZINC02959398

 MMsINC code: MMs00898508
Type: Ionized
Formula: C20H30N5O3S2+
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCC[NH+]1CCN(CC1)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H29N5O3S2/c1-24-9-11-25(12-10-24)8-2-7-21-19(26)15-3-5-16(6-4-15)22-20-23-17-13-30(27,28)14-18(17)29-20/h3-6,17-18H,2,7-14H2,1H3,(H,21,26)(H,22,23)/p+1/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=77.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.624 g/mol  logS: -3.40656  SlogP: -0.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260029  Sterimol/B1: 2.26699  Sterimol/B2: 3.43112  Sterimol/B3: 4.29865
  Sterimol/B4: 6.73021  Sterimol/L: 24.8356 
 
 Surface and Volume Properties
  Accessible surface: 758.091  Positive charged surface: 536.116  Negative charged surface: 221.975  Volume: 417.125
  Hydrophobic surface: 535.941  Hydrophilic surface: 222.15
 
 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:


MMs00898507
CHEMDIV-ZINC02959398