MMsINC Database Search


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MMsINC code: MMs02468188

Type: Neutral
Formula: C₁₄H₂₁N₃O₄S

SMILES:

S1CCN(CC1)C1=NC(=O)N(C=C1C)C1OC(CO)C(O)C1

InChI:

InChI=1/C14H21N3O4S/c1-9-7-17(12-6-10(19)11(8-18)21-12)14(20)15-13(9)16-2-4-22-5-3-16/h7,10-12,18-19H,2-6,8H2,1H3/t10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9697 kcal/mol

Physical Properties
Molecular Weight: 327.405 g/mol	logS: -1.42241	SlogP: 0.2413	Reactive groups: 0

Topological Properties
Globularity: 0.100735	Sterimol/B1: 2.14563	Sterimol/B2: 3.82214	Sterimol/B3: 3.86927
Sterimol/B4: 6.86083	Sterimol/L: 14.9928

Surface and Volume Properties
Accessible surface: 540.76	Positive charged surface: 390.332	Negative charged surface: 150.429	Volume: 294.5
Hydrophobic surface: 334.783	Hydrophilic surface: 205.977

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.