MMsINC Database Search


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MMsINC code: MMs01009632

Type: Neutral
Formula: C₁₉H₂₉N₃O₃S

SMILES:

S(C)c1ccc(NC(=O)N2CCC(CC2)CNC(OC(C)(C)C)=O)cc1

InChI:

InChI=1/C19H29N3O3S/c1-19(2,3)25-18(24)20-13-14-9-11-22(12-10-14)17(23)21-15-5-7-16(26-4)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0284 kcal/mol

Physical Properties
Molecular Weight: 379.525 g/mol	logS: -4.20333	SlogP: 4.1771	Reactive groups: 0

Topological Properties
Globularity: 0.0528047	Sterimol/B1: 3.56391	Sterimol/B2: 4.34262	Sterimol/B3: 4.58103
Sterimol/B4: 4.6869	Sterimol/L: 21.8466

Surface and Volume Properties
Accessible surface: 689.953	Positive charged surface: 464.304	Negative charged surface: 225.649	Volume: 373.125
Hydrophobic surface: 521.418	Hydrophilic surface: 168.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.