MMsINC Database Search


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MMsINC code: MMs01970378

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃S

SMILES:

Clc1ccc(NC(=O)CN2c3c(sc4CCCCc34)C(=O)N(C)C2=O)cc1

InChI:

InChI=1/C19H18ClN3O3S/c1-22-18(25)17-16(13-4-2-3-5-14(13)27-17)23(19(22)26)10-15(24)21-12-8-6-11(20)7-9-12/h6-9H,2-5,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7742 kcal/mol

Physical Properties
Molecular Weight: 403.89 g/mol	logS: -5.35212	SlogP: 3.93094	Reactive groups: 0

Topological Properties
Globularity: 0.143898	Sterimol/B1: 2.07425	Sterimol/B2: 3.8475	Sterimol/B3: 4.16048
Sterimol/B4: 10.6678	Sterimol/L: 15.3519

Surface and Volume Properties
Accessible surface: 599.685	Positive charged surface: 341.447	Negative charged surface: 258.238	Volume: 346
Hydrophobic surface: 493.972	Hydrophilic surface: 105.713

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.