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MMsINC code: MMs01029697

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂S

SMILES:

Clc1cc(ccc1)CNC(=O)CCCN1c2cccnc2SCC1=O

InChI:

InChI=1/C18H18ClN3O2S/c19-14-5-1-4-13(10-14)11-21-16(23)7-3-9-22-15-6-2-8-20-18(15)25-12-17(22)24/h1-2,4-6,8,10H,3,7,9,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1625 kcal/mol

Physical Properties
Molecular Weight: 375.88 g/mol	logS: -4.46279	SlogP: 3.5367	Reactive groups: 0

Topological Properties
Globularity: 0.031561	Sterimol/B1: 2.85364	Sterimol/B2: 3.74296	Sterimol/B3: 3.87018
Sterimol/B4: 6.17692	Sterimol/L: 18.6113

Surface and Volume Properties
Accessible surface: 636.106	Positive charged surface: 358.734	Negative charged surface: 277.371	Volume: 336.375
Hydrophobic surface: 482.092	Hydrophilic surface: 154.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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.