MMsINC Database Search


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MMsINC code: MMs02690959

Type: Neutral
Formula: C₁₇H₁₂ClN₃OS

SMILES:

Clc1c2c(sc1C(=O)Nc1[nH]c3c(n1)cccc3)cc(cc2)C

InChI:

InChI=1/C17H12ClN3OS/c1-9-6-7-10-13(8-9)23-15(14(10)18)16(22)21-17-19-11-4-2-3-5-12(11)20-17/h2-8H,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8698 kcal/mol

Physical Properties
Molecular Weight: 341.822 g/mol	logS: -7.23787	SlogP: 4.99172	Reactive groups: 0

Topological Properties
Globularity: 0.00176398	Sterimol/B1: 2.18559	Sterimol/B2: 2.51212	Sterimol/B3: 3.15245
Sterimol/B4: 5.85522	Sterimol/L: 18.9745

Surface and Volume Properties
Accessible surface: 557.561	Positive charged surface: 265.801	Negative charged surface: 286.724	Volume: 296.375
Hydrophobic surface: 468.486	Hydrophilic surface: 89.075

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.