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IBS-ZINC02197252

 MMsINC code: MMs01799244
Type: Ionized
Formula: C10H17N4O2S+
SMILES:   s1ccnc1NC(=O)C(=O)NCCC[NH+](C)C
InChI:   InChI=1/C10H16N4O2S/c1-14(2)6-3-4-11-8(15)9(16)13-10-12-5-7-17-10/h5,7H,3-4,6H2,1-2H3,(H,11,15)(H,12,13,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.338 g/mol  logS: -1.30618  SlogP: -1.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356422  Sterimol/B1: 2.22001  Sterimol/B2: 3.09559  Sterimol/B3: 3.24514
  Sterimol/B4: 6.21398  Sterimol/L: 16.7635 
 
 Surface and Volume Properties
  Accessible surface: 506.797  Positive charged surface: 379.486  Negative charged surface: 127.311  Volume: 242
  Hydrophobic surface: 317.957  Hydrophilic surface: 188.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01799243
IBS-ZINC02197252