MMsINC Database Search


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MMsINC code: MMs01508439

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)NCCC(C)C)C

InChI:

InChI=1/C18H24N2O3S/c1-12(2)8-10-19-16(21)15(9-11-24-3)20-17(22)13-6-4-5-7-14(13)18(20)23/h4-7,12,15H,8-11H2,1-3H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2528 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -4.86037	SlogP: 2.5666	Reactive groups: 0

Topological Properties
Globularity: 0.0726385	Sterimol/B1: 3.73784	Sterimol/B2: 4.3882	Sterimol/B3: 5.09409
Sterimol/B4: 7.28102	Sterimol/L: 17.3443

Surface and Volume Properties
Accessible surface: 637.016	Positive charged surface: 385.243	Negative charged surface: 251.774	Volume: 338.125
Hydrophobic surface: 465.551	Hydrophilic surface: 171.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.