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MMsINC code: MMs03819337

Type: Neutral
Formula: C₁₉H₁₈N₄S

SMILES:

s1c2cc(ccc2nc1-n1cccc1CNCc1ncccc1)C

InChI:

InChI=1/C19H18N4S/c1-14-7-8-17-18(11-14)24-19(22-17)23-10-4-6-16(23)13-20-12-15-5-2-3-9-21-15/h2-11,20H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1831 kcal/mol

Physical Properties
Molecular Weight: 334.447 g/mol	logS: -3.86284	SlogP: 4.61302	Reactive groups: 0

Topological Properties
Globularity: 0.0914057	Sterimol/B1: 3.12452	Sterimol/B2: 3.64547	Sterimol/B3: 4.08075
Sterimol/B4: 9.03946	Sterimol/L: 15.5784

Surface and Volume Properties
Accessible surface: 591.133	Positive charged surface: 352.725	Negative charged surface: 238.408	Volume: 324.125
Hydrophobic surface: 514.71	Hydrophilic surface: 76.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03819338
PUBCHEM-ZINC06614212