MMsINC Database Search


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MMsINC code: MMs00311973

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCO)NCCCC

InChI:

InChI=1/C19H25N3O4S/c1-2-3-4-20-19(27)22(5-6-23)12-14-9-13-10-16-17(26-8-7-25-16)11-15(13)21-18(14)24/h9-11,23H,2-8,12H2,1H3,(H,20,27)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3039 kcal/mol

Physical Properties
Molecular Weight: 391.492 g/mol	logS: -4.67742	SlogP: 1.7622	Reactive groups: 0

Topological Properties
Globularity: 0.0746567	Sterimol/B1: 2.27541	Sterimol/B2: 2.34555	Sterimol/B3: 6.23634
Sterimol/B4: 8.32238	Sterimol/L: 19.45

Surface and Volume Properties
Accessible surface: 662.339	Positive charged surface: 496.667	Negative charged surface: 165.672	Volume: 364.5
Hydrophobic surface: 471.15	Hydrophilic surface: 191.189

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.