MMsINC Database Search


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MMsINC code: MMs01062281

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S1(=O)(=O)N=CN(c2c1cccc2)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H19N3O3S/c1-13(2)14-7-9-15(10-8-14)20-18(22)11-21-12-19-25(23,24)17-6-4-3-5-16(17)21/h3-10,12-13H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9389 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -5.37427	SlogP: 2.9857	Reactive groups: 0

Topological Properties
Globularity: 0.0729967	Sterimol/B1: 3.83051	Sterimol/B2: 4.04257	Sterimol/B3: 4.22638
Sterimol/B4: 5.57032	Sterimol/L: 17.4207

Surface and Volume Properties
Accessible surface: 591.61	Positive charged surface: 334.937	Negative charged surface: 256.673	Volume: 322.5
Hydrophobic surface: 402.92	Hydrophilic surface: 188.69

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.