MMsINC Database Search


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MMsINC code: MMs00066048

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

S=C1NC(Cc2c3c([nH]c2)cccc3)C(=O)N1CC=C

InChI:

InChI=1/C15H15N3OS/c1-2-7-18-14(19)13(17-15(18)20)8-10-9-16-12-6-4-3-5-11(10)12/h2-6,9,13,16H,1,7-8H2,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1172 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -3.88495	SlogP: 1.98167	Reactive groups: 0

Topological Properties
Globularity: 0.0584341	Sterimol/B1: 2.28117	Sterimol/B2: 4.0576	Sterimol/B3: 4.44645
Sterimol/B4: 5.18298	Sterimol/L: 15.6979

Surface and Volume Properties
Accessible surface: 511.583	Positive charged surface: 275.86	Negative charged surface: 231.659	Volume: 272.25
Hydrophobic surface: 299.557	Hydrophilic surface: 212.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.