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MMsINC code: MMs01188518

Type: Ionized
Formula: C₁₆H₁₉N₄O₂S-

SMILES:

S=C(NCc1nc2cc(ccc2n1CC1CC1)C(=O)[O-])NCC

InChI:

InChI=1/C16H20N4O2S/c1-2-17-16(23)18-8-14-19-12-7-11(15(21)22)5-6-13(12)20(14)9-10-3-4-10/h5-7,10H,2-4,8-9H2,1H3,(H,21,22)(H2,17,18,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6726 kcal/mol

Physical Properties
Molecular Weight: 331.42 g/mol	logS: -3.92017	SlogP: 1.3266	Reactive groups: 1

Topological Properties
Globularity: 0.119364	Sterimol/B1: 2.20202	Sterimol/B2: 3.9633	Sterimol/B3: 6.55223
Sterimol/B4: 6.88696	Sterimol/L: 17.0448

Surface and Volume Properties
Accessible surface: 593.032	Positive charged surface: 338.914	Negative charged surface: 254.119	Volume: 316.125
Hydrophobic surface: 327.907	Hydrophilic surface: 265.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs01188517
COMGENEX-ZINC06696706