MMsINC Database Search


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MMsINC code: MMs01185544

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

s1cccc1C(=O)NCc1nc2cc(ccc2n1C1CC1)C(O)=O

InChI:

InChI=1/C17H15N3O3S/c21-16(14-2-1-7-24-14)18-9-15-19-12-8-10(17(22)23)3-6-13(12)20(15)11-4-5-11/h1-3,6-8,11H,4-5,9H2,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8031 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -3.77289	SlogP: 3.4228	Reactive groups: 0

Topological Properties
Globularity: 0.0924801	Sterimol/B1: 3.42117	Sterimol/B2: 3.60197	Sterimol/B3: 5.10095
Sterimol/B4: 6.74967	Sterimol/L: 17.7178

Surface and Volume Properties
Accessible surface: 573.204	Positive charged surface: 303.234	Negative charged surface: 269.97	Volume: 308
Hydrophobic surface: 380.468	Hydrophilic surface: 192.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01185545
COMGENEX-ZINC06690252