MMsINC Database Search


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MMsINC code: MMs01964540

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃S

SMILES:

Clc1ccc(N2C(=O)c3sc4CCCCc4c3N(CC(=O)N)C2=O)cc1

InChI:

InChI=1/C18H16ClN3O3S/c19-10-5-7-11(8-6-10)22-17(24)16-15(21(18(22)25)9-14(20)23)12-3-1-2-4-13(12)26-16/h5-8H,1-4,9H2,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9193 kcal/mol

Physical Properties
Molecular Weight: 389.863 g/mol	logS: -5.45811	SlogP: 3.35234	Reactive groups: 0

Topological Properties
Globularity: 0.0584554	Sterimol/B1: 2.28434	Sterimol/B2: 4.04096	Sterimol/B3: 5.38964
Sterimol/B4: 5.48592	Sterimol/L: 17.3323

Surface and Volume Properties
Accessible surface: 581.427	Positive charged surface: 308.253	Negative charged surface: 273.175	Volume: 330.125
Hydrophobic surface: 424.73	Hydrophilic surface: 156.697

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.