MMsINC Database Search


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MMsINC code: MMs00311885

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCO)NCCCC

InChI:

InChI=1/C18H23N3O4S/c1-2-3-4-19-18(26)21(5-6-22)10-13-7-12-8-15-16(25-11-24-15)9-14(12)20-17(13)23/h7-9,22H,2-6,10-11H2,1H3,(H,19,26)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.743 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -4.38292	SlogP: 1.7197	Reactive groups: 0

Topological Properties
Globularity: 0.0747797	Sterimol/B1: 2.40585	Sterimol/B2: 2.71359	Sterimol/B3: 6.11429
Sterimol/B4: 7.96928	Sterimol/L: 19.3007

Surface and Volume Properties
Accessible surface: 636.648	Positive charged surface: 461.174	Negative charged surface: 175.474	Volume: 346.625
Hydrophobic surface: 410.526	Hydrophilic surface: 226.122

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.