MMsINC Database Search


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MMsINC code: MMs02756646

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S1\C(=C\c2ccncc2)\C(=O)N(CC(=O)Nc2ccccc2C)C1=O

InChI:

InChI=1/C18H15N3O3S/c1-12-4-2-3-5-14(12)20-16(22)11-21-17(23)15(25-18(21)24)10-13-6-8-19-9-7-13/h2-10H,11H2,1H3,(H,20,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4014 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -3.88343	SlogP: 3.06502	Reactive groups: 0

Topological Properties
Globularity: 0.0574824	Sterimol/B1: 2.4057	Sterimol/B2: 2.75289	Sterimol/B3: 5.51258
Sterimol/B4: 6.63461	Sterimol/L: 18.1616

Surface and Volume Properties
Accessible surface: 586.342	Positive charged surface: 340.607	Negative charged surface: 245.735	Volume: 315.125
Hydrophobic surface: 434.091	Hydrophilic surface: 152.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.