MMsINC Database Search


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MMsINC code: MMs02661367

Type: Neutral
Formula: C₁₄H₁₆ClN₃OS

SMILES:

Clc1cc(NC(=O)N2C3C(NC2=S)CCCC3)ccc1

InChI:

InChI=1/C14H16ClN3OS/c15-9-4-3-5-10(8-9)16-13(19)18-12-7-2-1-6-11(12)17-14(18)20/h3-5,8,11-12H,1-2,6-7H2,(H,16,19)(H,17,20)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9002 kcal/mol

Physical Properties
Molecular Weight: 309.821 g/mol	logS: -4.62474	SlogP: 3.3732	Reactive groups: 0

Topological Properties
Globularity: 0.0630883	Sterimol/B1: 3.10328	Sterimol/B2: 3.78323	Sterimol/B3: 4.75672
Sterimol/B4: 5.99514	Sterimol/L: 13.9307

Surface and Volume Properties
Accessible surface: 500.848	Positive charged surface: 269.887	Negative charged surface: 230.961	Volume: 270.25
Hydrophobic surface: 392.003	Hydrophilic surface: 108.845

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

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.