MMsINC Database Search


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MMsINC code: MMs01211944

Type: Neutral
Formula: C₁₉H₂₉N₃O₂S

SMILES:

S1C(C)C(=O)N(CCN(CC)C(=O)NC(C)C)C1c1ccc(cc1)C

InChI:

InChI=1/C19H29N3O2S/c1-6-21(19(24)20-13(2)3)11-12-22-17(23)15(5)25-18(22)16-9-7-14(4)8-10-16/h7-10,13,15,18H,6,11-12H2,1-5H3,(H,20,24)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5111 kcal/mol

Physical Properties
Molecular Weight: 363.526 g/mol	logS: -4.13703	SlogP: 3.49292	Reactive groups: 0

Topological Properties
Globularity: 0.134476	Sterimol/B1: 2.07639	Sterimol/B2: 4.2562	Sterimol/B3: 6.7808
Sterimol/B4: 7.90923	Sterimol/L: 16.6723

Surface and Volume Properties
Accessible surface: 658.806	Positive charged surface: 430.303	Negative charged surface: 228.504	Volume: 372.25
Hydrophobic surface: 494.474	Hydrophilic surface: 164.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.