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IBS-ZINC04981083

 MMsINC code: MMs01910041
Type: Ionized
Formula: C20H25N4O3S+
SMILES:   s1c(C(=O)C2C(N(CCC[NH+](C)C)C(=O)C2=O)c2cccnc2)c(nc1C)C
InChI:   InChI=1/C20H24N4O3S/c1-12-19(28-13(2)22-12)17(25)15-16(14-7-5-8-21-11-14)24(20(27)18(15)26)10-6-9-23(3)4/h5,7-8,11,15-16H,6,9-10H2,1-4H3/p+1/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=45.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -1.9063  SlogP: 0.73654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129995  Sterimol/B1: 2.14001  Sterimol/B2: 2.39092  Sterimol/B3: 7.35662
  Sterimol/B4: 9.05527  Sterimol/L: 18.6841 
 
 Surface and Volume Properties
  Accessible surface: 686.003  Positive charged surface: 473.014  Negative charged surface: 212.988  Volume: 382.75
  Hydrophobic surface: 505.627  Hydrophilic surface: 180.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01910036
IBS-ZINC04981083