MMsINC Database Search


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MMsINC code: MMs01970212

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)C1N(CSC1)C(=O)C1NC(=O)CC1

InChI:

InChI=1/C16H18ClN3O3S/c17-11-3-1-10(2-4-11)7-18-15(22)13-8-24-9-20(13)16(23)12-5-6-14(21)19-12/h1-4,12-13H,5-9H2,(H,18,22)(H,19,21)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4439 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -3.5832	SlogP: 1.4027	Reactive groups: 0

Topological Properties
Globularity: 0.0769985	Sterimol/B1: 3.17713	Sterimol/B2: 4.01738	Sterimol/B3: 5.45782
Sterimol/B4: 6.01304	Sterimol/L: 16.2896

Surface and Volume Properties
Accessible surface: 599.587	Positive charged surface: 331.64	Negative charged surface: 267.947	Volume: 319.25
Hydrophobic surface: 415.878	Hydrophilic surface: 183.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.