MMsINC Database Search


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MMsINC code: MMs00079505

Type: Neutral
Formula: C₁₆H₁₇ClN₂OS

SMILES:

Clc1ccc(NC(=O)c2c3CCC(Cc3sc2N)C)cc1

InChI:

InChI=1/C16H17ClN2OS/c1-9-2-7-12-13(8-9)21-15(18)14(12)16(20)19-11-5-3-10(17)4-6-11/h3-6,9H,2,7-8,18H2,1H3,(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1312 kcal/mol

Physical Properties
Molecular Weight: 320.844 g/mol	logS: -5.37908	SlogP: 4.36074	Reactive groups: 0

Topological Properties
Globularity: 0.0596127	Sterimol/B1: 2.72638	Sterimol/B2: 3.16683	Sterimol/B3: 3.66204
Sterimol/B4: 7.37083	Sterimol/L: 16.6799

Surface and Volume Properties
Accessible surface: 547.381	Positive charged surface: 303.952	Negative charged surface: 243.429	Volume: 291.5
Hydrophobic surface: 436.822	Hydrophilic surface: 110.559

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs00079506
ASINEX-ZINC00127436