MMsINC Database Search


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MMsINC code: MMs00311917

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)C1CCCC1)NCC

InChI:

InChI=1/C19H23N3O3S/c1-2-20-19(26)22(14-5-3-4-6-14)10-13-7-12-8-16-17(25-11-24-16)9-15(12)21-18(13)23/h7-9,14H,2-6,10-11H2,1H3,(H,20,26)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7309 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -4.82439	SlogP: 2.8898	Reactive groups: 0

Topological Properties
Globularity: 0.0738784	Sterimol/B1: 2.09278	Sterimol/B2: 2.81433	Sterimol/B3: 4.83215
Sterimol/B4: 8.95558	Sterimol/L: 16.2117

Surface and Volume Properties
Accessible surface: 581.222	Positive charged surface: 389.246	Negative charged surface: 191.976	Volume: 344.625
Hydrophobic surface: 397.08	Hydrophilic surface: 184.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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.