MMsINC Database Search


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MMsINC code: MMs01867132

Type: Neutral
Formula: C₁₇H₁₆ClN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SCc2cc(ccc2)C)n1C

InChI:

InChI=1/C17H16ClN3S/c1-12-4-3-5-13(10-12)11-22-17-20-19-16(21(17)2)14-6-8-15(18)9-7-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5721 kcal/mol

Physical Properties
Molecular Weight: 329.855 g/mol	logS: -7.1623	SlogP: 5.36182	Reactive groups: 0

Topological Properties
Globularity: 0.0483967	Sterimol/B1: 2.26597	Sterimol/B2: 2.52693	Sterimol/B3: 5.03816
Sterimol/B4: 5.16997	Sterimol/L: 19.3679

Surface and Volume Properties
Accessible surface: 579.615	Positive charged surface: 302.875	Negative charged surface: 276.74	Volume: 307.625
Hydrophobic surface: 506.018	Hydrophilic surface: 73.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.